compound G1 [PMID: 36689364]   Click here for help

GtoPdb Ligand ID: 12354

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound G1 is an orally bioavailable epoxide hydrolase 2 (EPHX2; also known as soluble epoxide hydrolase, sEH) inhibitor that was developed for anti-inflammatory activity [1]. It is proposed as a potential drug candidate for inflammation-driven diseases such as arthritis, acute pancreatitis, and sepsis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 84.99
Molecular weight 595.39
XLogP 4.81
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(=O)N1CCCN(CC1)C(=O)C1CCCN(C1)Cc1ccc(c(c1)F)NC(=O)N[C@]12C[C@H]3C[C@@](C2)(C[C@@](C1)(C3)C)C
Isomeric SMILES O=C(Nc1ccc(CN2CCCC(C(=O)N3CCCN(C(=O)CC)CC3)C2)cc1F)N[C@]12C[C@H]3C[C@@](C[C@](C1)(C)C3)(C)C2
InChI InChI=1S/C34H50FN5O3/c1-4-29(41)39-11-6-12-40(14-13-39)30(42)26-7-5-10-38(20-26)19-24-8-9-28(27(35)15-24)36-31(43)37-34-18-25-16-32(2,22-34)21-33(3,17-25)23-34/h8-9,15,25-26H,4-7,10-14,16-23H2,1-3H3,(H2,36,37,43)/t25-,26?,32+,33-,34-
InChI Key DMRRTPHESRMGJC-COLOTUKFSA-N
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Molecular structure representations generated using Open Babel